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ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

67028356

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.50	7.18	-17.77	1	5	0	48	378.548	3	↓ MOL2 SDF SMILES Flexibase

67028357

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.50	8.01	-13.27	1	5	0	48	378.548	3	↓ MOL2 SDF SMILES Flexibase

67028502

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Popular Name: isobutyl isobutyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.34	8.94	-12.24	2	5	0	63	393.559	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	7.84	-41.86	1	5	-1	70	392.551	5	↓ MOL2 SDF SMILES Flexibase

67028503

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Popular Name: isobutyl isobutyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.34	9.07	-12.21	2	5	0	63	393.559	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	8	-41.75	1	5	-1	70	392.551	5	↓ MOL2 SDF SMILES Flexibase

67028520

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Popular Name: allyl allyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.86	8.19	-12.53	2	5	0	63	377.516	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	7.11	-41.8	1	5	-1	70	376.508	5	↓ MOL2 SDF SMILES Flexibase

67028521

Analogs

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Popular Name: allyl allyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.86	8.19	-12.39	2	5	0	63	377.516	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	7.12	-41.65	1	5	-1	70	376.508	5	↓ MOL2 SDF SMILES Flexibase

67028758

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	6.69	-12.91	2	5	0	63	351.478	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	5.6	-41.59	1	5	-1	70	350.47	3	↓ MOL2 SDF SMILES Flexibase

67028759

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	6.7	-12.93	2	5	0	63	351.478	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	5.62	-41.55	1	5	-1	70	350.47	3	↓ MOL2 SDF SMILES Flexibase

67029242

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.65	9.25	-12.23	2	5	0	63	393.559	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	8.28	-41.89	1	5	-1	70	392.551	6	↓ MOL2 SDF SMILES Flexibase

67029243

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.65	9.24	-12.37	2	5	0	63	393.559	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	9.57	-38.1	1	5	-1	70	392.551	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 451935
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 451935 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=451935&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "451935"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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